(3S,4S)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one

C33H38FN3O7 — CID 92854038

About (3S,4S)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one

(3S,4S)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 92854038) has the molecular formula C33H38FN3O7 and a molecular weight of 607.68 g/mol. Its IUPAC name is (3S,4S)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: (3S,4S)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 92854038
• Molecular Formula: C33H38FN3O7
• Molecular Weight: 607.68 g/mol
• Exact Mass: 607.27
• IUPAC Name: (3S,4S)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
• SMILES: COc1cc2c(cc1OC)[C@H](C(=O)N1CCN(Cc3ccc(OC)c(OC)c3OC)CC1)[C@@H](c1ccccc1F)N(C)C2=O
• InChI: InChI=1S/C33H38FN3O7/c1-35-29(21-9-7-8-10-24(21)34)28(22-17-26(41-3)27(42-4)18-23(22)32(35)38)33(39)37-15-13-36(14-16-37)19-20-11-12-25(40-2)31(44-6)30(20)43-5/h7-12,17-18,28-29H,13-16,19H2,1-6H3/t28-,29+/m0/s1
• InChIKey: BFSGTWSRSPXIRI-URLMMPGGSA-N
• XLogP: 4.12
• TPSA: 90.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.68
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of (3S,4S)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one (CID 92854038) is (3S,4S)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for (3S,4S)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for (3S,4S)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one is COc1cc2c(cc1OC)[C@H](C(=O)N1CCN(Cc3ccc(OC)c(OC)c3OC)CC1)[C@@H](c1ccccc1F)N(C)C2=O.

What is the InChIKey of (3S,4S)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one?

The InChIKey is BFSGTWSRSPXIRI-URLMMPGGSA-N. The full InChI is InChI=1S/C33H38FN3O7/c1-35-29(21-9-7-8-10-24(21)34)28(22-17-26(41-3)27(42-4)18-23(22)32(35)38)33(39)37-15-13-36(14-16-37)19-20-11-12-25(40-2)31(44-6)30(20)43-5/h7-12,17-18,28-29H,13-16,19H2,1-6H3/t28-,29+/m0/s1.

What are the key properties of (3S,4S)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one?

(3S,4S)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 607.68 g/mol, XLogP of 4.12, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 92854038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).